CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187627 (2529544)

Formula C₃₁H₃₃FN₄O₄

MW 544.63

InChIKey TYIOADOSJUCPBM-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.68

logP 4.192

PSA 98.82

MR 158.537

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.04969

PM7_Total_Energy_ev -6644.73306

PM7_Electronic_Energy_ev -63170.96314

PM7_Dipole_Debye 4.31984

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.115

PM7_LUMO_Energy_ev -1.223

PM7_COSMO_Area_square_ang 554.56

PM7_COSMO_Volue_cubic_ang 666.44

PM7_Electron_Affinity_ev 1.223

PM7_Ionization_Energy_ev 9.115

PM7_Energy_Gap_ev 7.892

PM7_Global_Hardness_ev 3.946

PM7_Global_Softness_ev 0.25342118601115055

PM7_Chemical_Potential_ev -5.169

PM7_Electronigativity_ev 5.169

PM7_Back_Donation_Energy_ev -0.9865

PM7_Electrophilicity_ev 3.385524708565636

OPENEYE_Name 4-fluoro-~{N}-[(1~{S})-1-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-5-(prop-2-enoylamino)pentyl]benzamide

SMILES c1ccc2c(c1)cccc2C(=O)N3CCN(CC3)C(=O)C(CCCCNC(=O)C=C)NC(=O)c4ccc(cc4)F

Canonical_SMILES C=CC(=O)NCCCC[C@@H](C(=O)N1CCN(CC1)C(=O)c1cccc2c1cccc2)NC(=O)c1ccc(cc1)F

InChI 1/C31H33FN4O4/c1-2-28(37)33-17-6-5-12-27(34-29(38)23-13-15-24(32)16-14-23)31(40)36-20-18-35(19-21-36)30(39)26-11-7-9-22-8-3-4-10-25(22)26/h2-4,7-11,13-16,27H,1,5-6,12,17-21H2,(H,33,37)(H,34,38)/f/h33-34H

InChI_3D 1S/C31H33FN4O4/c1-2-28(37)33-17-6-5-12-27(34-29(38)23-13-15-24(32)16-14-23)31(40)36-20-18-35(19-21-36)30(39)26-11-7-9-22-8-3-4-10-25(22)26/h2-4,7-11,13-16,27H,1,5-6,12,17-21H2,(H,33,37)(H,34,38)/t27-/m0/s1

AuxInfo 1/1/N:17,18,1,2,27,28,3,4,6,5,7,29,8,9,10,11,30,23,24,25,26,12,14,16,13,15,31,21,20,19,22,40,35,34,32,33,38,37,36,39/E:(13,14)(15,16)(18,19)(20,21)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d8;s9;d4s6;d5s12;s8d9;d7s13;s10d11;;d17;s15;s14;s18;;;;s23;s24;;s27;s27;s28;s22s29;s19s23s24;s22s25s26;s20s31;s21s30;d19;d20;d21;d22;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s34;s35;/rC:-.6493,-5.3815,0;.2203,-4.8763,0;-2.3928,-2.3758,0;-1.5157,-4.8811,0;.2235,-3.8708,0;-2.3886,-3.3807,0;-1.5225,-1.8717,0;1.736,6.4753,0;.2334,5.6078,0;1.2334,7.3458,0;-.2692,6.4783,0;-1.5219,-3.8795,0;-.6516,-3.3754,0;1.2334,5.6107,0;-.6481,-2.3726,0;.2282,7.3517,0;4.0995,-2.5496,0;4.5995,-1.6836,0;.8674,-1.4976,0;1.7334,4.7447,0;4.0995,-.8175,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;3.0995,2.6466,0;3.5995,1.7805,0;2.5995,3.5126,0;4.0995,.9145,0;1.7334,3.0126,0;.8674,-.4976,0;.8674,1.5126,0;1.2334,3.8786,0;4.5995,.0485,0;1.7334,-1.9976,0;2.7334,4.7447,0;3.0995,-.8175,0;.0014,3.0126,0;-.2718,8.2178,0;-.6487,-5.8815,0;.6533,-5.1264,0;-2.8265,-2.127,0;-1.9479,-5.1324,0;.6558,-3.6197,0;-2.8209,-3.6319,0;-1.5237,-1.3718,0;2.236,6.4745,0;-.016,5.1744,0;1.4846,7.7781,0;-.7692,6.4768,0;4.3495,-2.9826,0;3.5995,-2.5496,0;5.0995,-1.6836,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.6664,2.3966,0;3.5325,2.8966,0;4.0325,2.0305,0;3.1664,1.5305,0;3.0325,3.7626,0;2.3495,3.9456,0;4.5325,1.1645,0;3.6664,.6645,0;1.9834,2.5796,0;.7334,3.8786,0;5.0995,.0485,0;

Duplicates CHEMBL5187627

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187627.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187627.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187627.sdf

Formula	C₃₁H₃₃FN₄O₄
MW	544.63
InChIKey	TYIOADOSJUCPBM-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.68
logP	4.192
PSA	98.82
MR	158.537
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.04969
PM7_Total_Energy_ev	-6644.73306
PM7_Electronic_Energy_ev	-63170.96314
PM7_Dipole_Debye	4.31984
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.115
PM7_LUMO_Energy_ev	-1.223
PM7_COSMO_Area_square_ang	554.56
PM7_COSMO_Volue_cubic_ang	666.44
PM7_Electron_Affinity_ev	1.223
PM7_Ionization_Energy_ev	9.115
PM7_Energy_Gap_ev	7.892
PM7_Global_Hardness_ev	3.946
PM7_Global_Softness_ev	0.25342118601115055
PM7_Chemical_Potential_ev	-5.169
PM7_Electronigativity_ev	5.169
PM7_Back_Donation_Energy_ev	-0.9865
PM7_Electrophilicity_ev	3.385524708565636
OPENEYE_Name	4-fluoro-~{N}-[(1~{S})-1-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-5-(prop-2-enoylamino)pentyl]benzamide
SMILES	c1ccc2c(c1)cccc2C(=O)N3CCN(CC3)C(=O)C(CCCCNC(=O)C=C)NC(=O)c4ccc(cc4)F
Canonical_SMILES	C=CC(=O)NCCCC[C@@H](C(=O)N1CCN(CC1)C(=O)c1cccc2c1cccc2)NC(=O)c1ccc(cc1)F
InChI	1/C31H33FN4O4/c1-2-28(37)33-17-6-5-12-27(34-29(38)23-13-15-24(32)16-14-23)31(40)36-20-18-35(19-21-36)30(39)26-11-7-9-22-8-3-4-10-25(22)26/h2-4,7-11,13-16,27H,1,5-6,12,17-21H2,(H,33,37)(H,34,38)/f/h33-34H
InChI_3D	1S/C31H33FN4O4/c1-2-28(37)33-17-6-5-12-27(34-29(38)23-13-15-24(32)16-14-23)31(40)36-20-18-35(19-21-36)30(39)26-11-7-9-22-8-3-4-10-25(22)26/h2-4,7-11,13-16,27H,1,5-6,12,17-21H2,(H,33,37)(H,34,38)/t27-/m0/s1
AuxInfo	1/1/N:17,18,1,2,27,28,3,4,6,5,7,29,8,9,10,11,30,23,24,25,26,12,14,16,13,15,31,21,20,19,22,40,35,34,32,33,38,37,36,39/E:(13,14)(15,16)(18,19)(20,21)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d8;s9;d4s6;d5s12;s8d9;d7s13;s10d11;;d17;s15;s14;s18;;;;s23;s24;;s27;s27;s28;s22s29;s19s23s24;s22s25s26;s20s31;s21s30;d19;d20;d21;d22;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s34;s35;/rC:-.6493,-5.3815,0;.2203,-4.8763,0;-2.3928,-2.3758,0;-1.5157,-4.8811,0;.2235,-3.8708,0;-2.3886,-3.3807,0;-1.5225,-1.8717,0;1.736,6.4753,0;.2334,5.6078,0;1.2334,7.3458,0;-.2692,6.4783,0;-1.5219,-3.8795,0;-.6516,-3.3754,0;1.2334,5.6107,0;-.6481,-2.3726,0;.2282,7.3517,0;4.0995,-2.5496,0;4.5995,-1.6836,0;.8674,-1.4976,0;1.7334,4.7447,0;4.0995,-.8175,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;3.0995,2.6466,0;3.5995,1.7805,0;2.5995,3.5126,0;4.0995,.9145,0;1.7334,3.0126,0;.8674,-.4976,0;.8674,1.5126,0;1.2334,3.8786,0;4.5995,.0485,0;1.7334,-1.9976,0;2.7334,4.7447,0;3.0995,-.8175,0;.0014,3.0126,0;-.2718,8.2178,0;-.6487,-5.8815,0;.6533,-5.1264,0;-2.8265,-2.127,0;-1.9479,-5.1324,0;.6558,-3.6197,0;-2.8209,-3.6319,0;-1.5237,-1.3718,0;2.236,6.4745,0;-.016,5.1744,0;1.4846,7.7781,0;-.7692,6.4768,0;4.3495,-2.9826,0;3.5995,-2.5496,0;5.0995,-1.6836,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.6664,2.3966,0;3.5325,2.8966,0;4.0325,2.0305,0;3.1664,1.5305,0;3.0325,3.7626,0;2.3495,3.9456,0;4.5325,1.1645,0;3.6664,.6645,0;1.9834,2.5796,0;.7334,3.8786,0;5.0995,.0485,0;
Duplicates	CHEMBL5187627
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187627.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187627.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187627.sdf